MULLIKEN CHARGE
Matt W
MattWa... at gmail.com
Mon Dec 19 17:29:54 CET 2016
Also, your box is too small, and maybe you don't centre your molecule
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
N 2.233559 -3.621843 1.337023
O 2.067990 -2.527433 1.053663
O 3.021496 -3.912949 2.863941
N 3.415616 -2.732165 3.611083
O 3.805883 -1.768317 2.949635
O 3.319372 -2.851822 4.823878
&END
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
Try something like above and see if it helps.
Matt
On Monday, December 19, 2016 at 4:09:18 PM UTC, Josip LovriÄ‡ wrote:
>
> Dear Matt,
>
> I totally agree with you and I am aware of fact that atomic charge are
> just model.
> Maybe I was not clear enough but my problem is that charges are not
> consistent with published values.
>
> P.S. input files are named "*_all_electrons*". This is mistake,
> calculation is not all electron, it is a relict from previous calculation.
>
> Josip
>
> On Monday, December 19, 2016 at 5:03:50 PM UTC+1, Matt W wrote:
>>
>> Hi Josip,
>>
>> Mulliken charges are not real observables - they are strongly dependent
>> on the basis set, and they do not converge as you make the basis set
>> complete. Check a quantum chemistry textbook for a good discussion
>> ('Computational Chemistry', Errol Lewars for instance).
>>
>> Something more quantitative can come from something like Bader charge
>> analysis (which needs external processing of a total_charge_density cube
>> file).
>>
>> Matt
>>
>> On Monday, December 19, 2016 at 3:56:55 PM UTC, Josip LovriÄ‡ wrote:
>>>
>>> Dear CP2K community,
>>>
>>> Recently I was working on NO2-dimer and now I need help from you. Thing
>>> is that I am running gas phase calculation of NO2 cis-dimer. After program
>>> successfully finish GEOMETRIC OPTIMIZATION output configuration is
>>> consistent with already published papers. Problem is in the MULLIKEN
>>> charges. Charges are too small and not consistent with published values(I
>>> am using same basis set).
>>>
>>> !-----------------------------------------------------------------------------!
>>> Mulliken Population Analysis
>>>
>>> # Atom Element Kind Atomic population Net
>>> charge
>>> 1 N 1 4.968657
>>> 0.031343
>>> 2 O 2 5.852787
>>> 0.147213
>>> 3 O 2 6.191534
>>> -0.191534
>>> 4 N 1 4.928901
>>> 0.071099
>>> 5 O 2 6.056358
>>> -0.056358
>>> 6 O 2 6.001764
>>> -0.001764
>>> # Total charge 34.000000
>>> 0.000000
>>>
>>>
>>> !-----------------------------------------------------------------------------!
>>> I am using BLYP functional with dispersion corrections and TZV2P basis
>>> set with pseudo-potentials. Charges are becoming more physical when
>>> performing all electron calculation, they increase for factor ~10.
>>> For DZVP basis set charges increase little, but still to low:
>>>
>>> !-----------------------------------------------------------------------------!
>>> Mulliken Population Analysis
>>>
>>> # Atom Element Kind Atomic population Net
>>> charge
>>> 1 N 1 4.951639
>>> 0.048361
>>> 2 O 2 5.822911
>>> 0.177089
>>> 3 O 2 6.202144
>>> -0.202144
>>> 4 N 1 4.858609
>>> 0.141391
>>> 5 O 2 6.103330
>>> -0.103330
>>> 6 O 2 6.061367
>>> -0.061367
>>> # Total charge 34.000000
>>> -0.000000
>>>
>>>
>>> !-----------------------------------------------------------------------------!
>>> Am I doing something wrong? Do you have any explanation for this
>>> results?
>>> I would really appreciate.
>>>
>>> I am putting in attachment my input and output files.
>>>
>>> Best wishes
>>> Josip
>>>
>>
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